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Stephan Irle

Government of the United States of America - Oak Ridge National Laboratory

1 Bethel Valley Road, P.O. Box 2008, Mail Stop 608

Room B-106, Building 5700

Oak Ridge, TN 37831

United States

  • Government of the United States of America - Oak Ridge National Laboratory

SCHOLARLY PAPERS

5

DOWNLOADS

282

TOTAL CITATIONS

2

Scholarly Papers (5)

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1.

Investigating Molecular Architectures of Mesophase Pitch Toward Improved Carbon Fiber Precursors

Number of pages: 32 Posted: 05 Oct 2022
Aparna Annamraju, Gang Seob Jung, Samarthya Bhagia, Josh Damron, Matthew R. Ryder, Mark A. Arnould, Ercan Cakmak, Ryan M. Paul, Frederic Vautard, Stephan Irle, Nidia Gallego and Edgar Lara-Curzio
Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory and Oak Ridge National Laboratory
Downloads 120 (596,393)

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mesophase pitch, alkyl chains, coal tar pitch, herring bond, graphitization

2.

Impact of Oxygen and Methyl Functional Groups on Intermolecular Bridge Formation and Mesophase Pitch Stabilization

Number of pages: 30 Posted: 03 Nov 2025
Pilsun Yoo, Gang Seob Jung, Frederic Vautard, H. M. Meyer, Matthew R. Ryder, Edgar Lara-Curzio and Stephan Irle
Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Oak Ridge National Laboratory and Government of the United States of America - Oak Ridge National Laboratory
Downloads 49 (1,086,013)

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mesophase pitch formation, ordered carbon-based solids, aromatic molecular crystals, molecular dynamics, quantum chemistry

3.

Dynamic Aspects of Graphene Deformation and Fracture from Approximate Density Functional Theory

Number of pages: 38 Posted: 05 Oct 2021
Gang Seob Jung, Stephan Irle and Bobby Sumpter
Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory and Government of the United States of America - Oak Ridge National Laboratory
Downloads 45 (1,133,231)

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DFTB, reactive forcefields, molecular mechanics, Graphene, fracture

4.

Large-Scale Atomistic Model Construction of Subbituminous and Bituminous Coals for Solvent Extraction Simulations with Reactive Molecular Dynamics

Number of pages: 34 Posted: 27 Nov 2023
Pilsun Yoo, Gang Seob Jung, Matthew R. Ryder, Frederic Vautard, Ercan Cakmak, Sungsool Wi, Mattew C. Weisenberger, Edgar Lara-Curzio, Jonathan P. Mathews and Stephan Irle
Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Florida State University, University of Kentucky, Oak Ridge National Laboratory, Pennsylvania State University and Government of the United States of America - Oak Ridge National Laboratory
Downloads 37 (1,236,159)
Citation 2

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bottom-up carbonaceous model construction, atomistic coal model, solvent extraction, reactive simulations of coal, ensemble of macromolecules

5.

Variations in Proton Transfer Pathways and Energetics on Pristine and Defect-Rich Quartz Surfaces in Water: Insights into the Bimodal Acidities of Quartz

Number of pages: 45 Posted: 04 Feb 2024
Ke Yuan, Nikhil Rampal, Stephan Irle, Louise J. Criscenti, Sang Soo Lee, Sai Adapa and Andrew Stack
Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Government of the United States of America - Oak Ridge National Laboratory, Sandia National Laboratories, Government of the United States of America - Argonne National Laboratory, Government of the United States of America - Oak Ridge National Laboratory and Government of the United States of America - Oak Ridge National Laboratory
Downloads 31 (1,304,549)

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Quartz, proton transfer, interface, acidity constant, molecular dynamics, metadynamics